ChemSpider 2D Image | 2-[(Benzylsulfanyl)methyl]-6,8-dichloro-3-(2,6-dimethylphenyl)-4(3H)-quinazolinone | C24H20Cl2N2OS

2-[(Benzylsulfanyl)methyl]-6,8-dichloro-3-(2,6-dimethylphenyl)-4(3H)-quinazolinone

  • Molecular FormulaC24H20Cl2N2OS
  • Average mass455.399 Da
  • Monoisotopic mass454.067352 Da
  • ChemSpider ID3029647

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(Benzylsulfanyl)methyl]-6,8-dichlor-3-(2,6-dimethylphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(Benzylsulfanyl)methyl]-6,8-dichloro-3-(2,6-dimethylphenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-[(Benzylsulfanyl)méthyl]-6,8-dichloro-3-(2,6-diméthylphényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 6,8-dichloro-3-(2,6-dimethylphenyl)-2-[[(phenylmethyl)thio]methyl]- [ACD/Index Name]
2-[(benzylsulfanyl)methyl]-6,8-dichloro-3-(2,6-dimethylphenyl)-3,4-dihydroquinazolin-4-one
338957-47-4 [RN]
MFCD00664829 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 607.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.2±34.3 °C
    Index of Refraction: 1.652
    Molar Refractivity: 127.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.65
    ACD/LogD (pH 5.5): 6.29
    ACD/BCF (pH 5.5): 35490.39
    ACD/KOC (pH 5.5): 62885.86
    ACD/LogD (pH 7.4): 6.29
    ACD/BCF (pH 7.4): 35490.47
    ACD/KOC (pH 7.4): 62886.00
    Polar Surface Area: 58 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 348.8±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.86E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001009
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035655 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.730E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -10.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7555
   Biowin2 (Non-Linear Model)     :   0.1796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6645  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3591
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1783
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.48E-008 Pa (1.86E-010 mm Hg)
  Log Koa (Koawin est  ): 17.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  121 
       Octanol/air (Koa) model:  5.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9874 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.140855 E-17 cm3/molecule-sec
      Half-Life =     8.136 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.39E+006
      Log Koc:  6.378 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.558 (BCF = 3.616e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.14E+008  hours   (2.975E+007 days)
    Half-Life from Model Lake : 7.789E+009  hours   (3.245E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00676         3.93         1000       
   Water     0.706           4.32e+003    1000       
   Soil      47.9            8.64e+003    1000       
   Sediment  51.4            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

    Click to predict properties on the Chemicalize site


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